Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study
文献类型：期刊论文
| 作者 | Song, Miaomiao; Jin, Jianfeng; Wang, Lu; Li, Shaojie; Wang, Huiming; Tang, Shuai; Peng Q(彭庆) |
| 刊名 | CRYSTALS
 |
| 出版日期 | 2023 |
| 卷号 | 13期号:1页码:12 |
| 关键词 | graphene-reinforced iron matrix composite interfacial characteristic molecular dynamics simulation moire pattern crystallographic orientation |
| DOI | 10.3390/cryst13010027 |
| 通讯作者 | Jin, Jianfeng(jinjf@atm.neu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn) |
| 英文摘要 | Interface has a significant effect on mechanical properties of graphene reinforced metal composites. Taking graphene nanosheet reinforced iron composite (Gr/Fe) as an example, the interfacial characteristics of Gr/Fe (110), (111), (112 over bar ), and (001) interfaces have been studied using molecular dynamics (MD) simulations. Two types of interfacial bonding have been examined: physical and chemical bonding. The results show that when the graphene and iron form a physical adsorption (weak-bonded) interface, the interactive energy of the graphene and Fe (110), (111), (112 over bar ), and (001) interface is -1.00 J/m(2), -0.73 J/m(2), -0.82 J/m(2), and -0.81 J/m(2), respectively. The lengths of the Fe-C bonding are distributed in the range of 2.20-3.00 angstrom without carbide formation, and no distinct patterns of atomic structure are identified. When the graphene and iron form a chemical (strong-bonded) interface, the corresponding interactive energy is -5.63 J/m(2), -4.32 J/m(2), -4.39 J/m(2), and -4.52 J/m(2), respectively. The lengths of the Fe-C bonding are mainly distributed in the ranges of 1.80-2.00 angstrom and 2.30-2.50 angstrom, which the carbides such as Fe3C and Fe7C3 are formed at the interface. Moire patterns are observed at different-oriented interfaces, because of the lattice geometrical mismatch between graphene and different-oriented iron crystal structures. The pattern of diamond stripe is at the (110) interface, which is in good accordance with the experiment. Other patterns are the hexagonal pattern at the (111) interface, the wavy stripe pattern at the (112 over bar ) interface, and the chain pattern at the (001) interface. These moire patterns are formed through the competition and coordination of the three binding sites (Hollow, Bridge, and Top) of graphene with Fe atoms. |
| 分类号 | 二类 |
| WOS关键词 | STRENGTH ; LAYER |
| 资助项目 | Fundamental Research Funds for the Central Universities in China[N2007011] ; Program of Introducing Talents of Discipline to Universities- '111' Project in China[B20029] ; National Natural Science Foundation of China[12378272] ; Li Ying Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001] |
| WOS研究方向 | Crystallography ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000919534100001 |
| 资助机构 | Fundamental Research Funds for the Central Universities in China ; Program of Introducing Talents of Discipline to Universities- '111' Project in China ; National Natural Science Foundation of China ; Li Ying Program of the Institute of Mechanics, Chinese Academy of Sciences |
| 其他责任者 | Jin, Jianfeng ; Peng, Qing |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/91513]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Song, Miaomiao,Jin, Jianfeng,Wang, Lu,et al. Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study[J]. CRYSTALS,2023,13(1):12. |
| APA | Song, Miaomiao.,Jin, Jianfeng.,Wang, Lu.,Li, Shaojie.,Wang, Huiming.,...&彭庆.(2023).Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study.CRYSTALS,13(1),12. |
| MLA | Song, Miaomiao,et al."Interfacial Characteristics of Graphene-Reinforced Iron Composites: A Molecular Dynamics Study".CRYSTALS 13.1(2023):12. |
入库方式： OAI收割
来源：力学研究所
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